(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C29H31ClN4O8S — CID 54584476

About (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 54584476) has the molecular formula C29H31ClN4O8S and a molecular weight of 631.11 g/mol. Its IUPAC name is (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 54584476
• Molecular Formula: C29H31ClN4O8S
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.16
• IUPAC Name: (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
• InChI: InChI=1S/C29H31ClN4O8S/c1-32(2)27(36)23-14-18(35)16-33(23)29(20-7-6-12-31-26(20)42-5)21-13-17(30)8-10-22(21)34(28(29)37)43(38,39)25-11-9-19(40-3)15-24(25)41-4/h6-13,15,18,23,35H,14,16H2,1-5H3/t18-,23+,29+/m1/s1
• InChIKey: JXDBAMPVBYMQEE-XGGVPNMNSA-N
• XLogP: 2.26
• TPSA: 138.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 54584476) is (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cccnc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.

What is the InChIKey of (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is JXDBAMPVBYMQEE-XGGVPNMNSA-N. The full InChI is InChI=1S/C29H31ClN4O8S/c1-32(2)27(36)23-14-18(35)16-33(23)29(20-7-6-12-31-26(20)42-5)21-13-17(30)8-10-22(21)34(28(29)37)43(38,39)25-11-9-19(40-3)15-24(25)41-4/h6-13,15,18,23,35H,14,16H2,1-5H3/t18-,23+,29+/m1/s1.

What are the key properties of (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 631.11 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54584476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).